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Microtwinning hypothesis for a more ordered vaterite model

Published online by Cambridge University Press:  05 March 2012

A. Le Bail ,
S. Ouhenia  and
D. Chateigner
A. Le Bail*
Affiliation:
Laboratoire des Oxydes et Fluorures (CNRS UMR 6010), Université du Maine, Av. O. Messiaen, 72085 Le Mans, France
S. Ouhenia
Affiliation:
Laboratoire de Physique, Faculté des Sciences et Sciences de l’Ingénieur, Béjaïa 06200, Algeria
D. Chateigner
Affiliation:
Laboratoire CRISMAT-ENSICAEN (CNRS UMR 6508), IUT-Caen, Université de Caen Basse-Normandie, 6 Bd. M. Juin, 14050 Caen, France
*
a)Author to whom correspondence should be addressed. Electronic mail: [email protected]
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Abstract

An orthorhombic fully ordered structural model is proposed for vaterite [space group Ama2, a=8.4721(5) Å, b=7.1575(7) Å, c=4.1265(4) Å, Z=4, and V=250.23(4) Å3]. It is based on a microtwinning hypothesis, with three domains rotated by 120° along the orthorhombic a axis, regenerating a pseudohexagonal habit. The solution came from direct space ab initio calculations applied to the powder diffraction data. However, five weak superstructure reflections seen in single-crystal and powder diffraction experiments, leading to a six times larger unit cell, are still unexplained.

Keywords

vateritepowder diffractionab initiodirect spacetwinning
Type
Technical Articles
Information
Powder Diffraction , Volume 26 , Issue 1 , March 2011 , pp. 16 - 21
Copyright
Copyright © Cambridge University Press 2011

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